搜索页_+Ab+initio+electron+theory

设为首页

收藏本站

网站地图 | English | 公务邮箱

读者指南

学术客户端

NSTL服务站

科技查新

外文资源

Wiley电子期刊(8)	SpringerLink电子期刊(529)	GSW全文库(1)	ACS电子期刊(535)
Springer电子图书(1)	NATURE电子期刊(3)	Elsevier电子期刊(1317)

在“Elsevier电子期刊”中，命中：1,317条，耗时：0.2199377 秒

在所有数据库中总计命中：2,394条

1.SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters

作者：Swarnava Ghosh ; Phanish Suryanarayana ; ^{phanish.suryanarayana@ce.gatech.edu}

关键词：Electronic structure ; Real-space ; Finite-differences ; Electrostatics ; Atomic forces ; Parallel computing

刊名：Computer Physics Communications

出版年：2017

2.Theoretical stability and materials synthesis of a chemically ordered MAX phase, Mo₂ScAlC₂, and its two-dimensional derivate Mo₂ScC₂ MXene

作者：Rahele Meshkian ; ^{rahele.meshkian@liu.se} ; Quanzheng Tao ; Martin Dahlqvist ; Jun Lu ; Lars Hultman ; Johanna Rosen

关键词：Laminated structure ; Out-of-plane chemical order ; MAX phase ; 2D material ; MXene ; DFT calculations

刊名：Acta Materialia

出版年：2017

3.Ab initio electron propagator calculations of transverse conduction through DNA nucleotide bases in 1-nm nanopore corroborate third generation sequencing

作者：Aleksey A. Kletsov^a ; ^b ; ^{kletsov@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Evgeny G. Glukhovskoy^a ; ^b ; Aleksey S. Chumakov^a ; ^b ; Joseph V. Ortiz^c

关键词：Nucleobase conductance ; DNA transverse conduction ; Electron propagator theory ; Third generation sequencing ; Nucleotide identification ; Onset voltage

刊名：Biochimica et Biophysica Acta (BBA) - General Subjects

出版年：2016

4.Resonance Raman scattering and ab initio calculation of electron energy loss spectra of MoS₂ nanosheets

作者：Anirban Chakraborti^a ; ^{anirban@jnu.ac.in" class="auth_mail" title="E-mail the corresponding author} ; Arun Singh Patel^a ; ^{arunspatel.jnu@gmail.com" class="auth_mail" title="E-mail the corresponding author} ; Pawan K. Kanaujia^b ; Palash Nath^c ; ¹ ; G. Vijaya Prakash^b ; Dirtha Sanyal^d

关键词：MoS2 ; Density functional theory ; Electron energy loss ; Raman scattering

刊名：Physics Letters A

出版年：2016

5.Ab initio theory for ultrafast magnetization dynamics with a dynamic band structure

作者：B.Y. Mueller ; M. Haag ; M. Fä ; hnle ; ^{faehnle@is.mpg.de" class="auth_mail" title="E-mail the corresponding author}

关键词：Ultrafast demagnetization ; Electron&ndash ; electron scatterings ; Dynamical band structure

刊名：Journal of Magnetism and Magnetic Materials

出版年：2016

6.First-principles study of MoS₂, phosphorene and graphene based single electron transistor for gas sensing applications

作者：S.J. Ray ^{ray.sjr@gmail.com" class="auth_mail" title="E-mail the corresponding author}Author Vitae

关键词：Graphene ; Phosphorene ; Molybdenum disulfide ; Chemical sensing ; Single electron transistor

刊名：Sensors & Actuators: B. Chemical

出版年：2016

7.TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials

关键词：Many-body physics ; Strongly-correlated electrons ; Dynamical mean-field theory ; ab-initio calculations

刊名：Computer Physics Communications

出版年：2016

8.Tl(I) to Po(IV) 6s² lone pairs in tetrahedral, triangular bipyramidal, square pyramidal, octahedral and hexahedral geometries: Crystal chemistry and ab initio visualizations and analyses

作者：Jean Galy^a ; ^{galy@lcts.u-bordeaux.fr" class="auth_mail" title="E-mail the corresponding author} ; ^{jdgaly@orange.fr" class="auth_mail" title="E-mail the corresponding author} ; Samir F. Matar^b ; ^{Samir.Matar@icmcb.cnrs.fr" class="auth_mail" title="E-mail the corresponding author} ; ^{abouliess@gmail.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Electron lone pair ; Solid state stereochemistry ; DFT ; ELF

刊名：Progress in Solid State Chemistry

出版年：2016

9.Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb₂ and Cs₂ molecules

作者：Elena A. Pazyuk ; Elena I. Revina ; Andrey V. Stolyarov ; ^{avstol@phys.chem.msu.ru" class="auth_mail" title="E-mail the corresponding author}

关键词：Electronic transition dipole moments ; Ab initio calculations ; Long-range perturbation theory ; Alkali metal dimers

刊名：Journal of Quantitative Spectroscopy and Radiative Transfer

出版年：2016

10.DFT + U as a reliable method for efficient ab initio calculations of nuclear materials

作者：George Beridze^a ; ^b ; April Birnie^a ; ^b ; ^c ; Sarah Koniski^a ; ^b ; ^d ; Yaqi Ji^a ; ^b ; Piotr M. Kowalski^a ; ^b ; ^{p.kowalski@fz-juelich.de" class="auth_mail" title="E-mail the corresponding author}

关键词：Nuclear materials ; ab initio modeling ; Density functional theory ; f-electrons ; Actinide chemistry ; Nuclear waste management

刊名：Progress in Nuclear Energy

出版年：2016

按检索点细分(1317)

题名(8)

关键词(97)

文摘(731)

按出版年细分(1317)

2027年及以后(28)

2017年(2)

2016年(37)

2015年(9)

2014年(1)

2013年(55)

2012年(66)

2011年(48)

2010年(72)

2009年(75)

2008年(67)

2007年(88)

2006年(71)

2005年(68)

2004年(62)

2003年(74)

2002年(65)

2001年(84)

2000年(60)

2000年及以前(285)

常见问题　|　交通位置　|　联系我们　|　OA远程办公

地址：北京市海淀区学院路29号邮编：100083

电话：办公室：(+86 10)66554848；文献借阅、咨询服务、科技查新：66554700